Investigation of optoelectronic, mechanical and thermodynamic properties of cubic perovskite FrBCl3 (B = Zn, Cd) in approach of density functional theory

Lead-free cubic metallic halide perovskite (MHP) compounds, FrBCl3 (where B = Zn, Cd), have been evaluated using first-principles density-functional theory (DFT). Both FrZnCl3 and FrCdCl3 satisfy the stability conditions determined by their tolerance and octahedral factors. These materials demonstrate the characteristics of indirect band gap semiconductors, and their high optical absorption coefficients create promising opportunities for the advancement of optoelectronic devices. The elastic properties of both perovskites indicate robust mechanical stability, while their ductility, flexibility, and stiffness suggest potential for thin film fabrication. Furthermore, the Debye temperature profile underscores the thermal stability of these compounds. This computational study reveals coherent relationships among their structural, electronic, optical, mechanical, and thermodynamic properties. Consequently, these materials may offer exciting applications in nuclear medicine, X-ray imaging, and a variety of optoelectronic devices.